smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](C(=O)[O-])c1ccc(-c2ccc(Cl)c(Cl)c2)c(F)c1 ZINC000013672461 181876380 /nfs/dbraw/zinc/87/63/80/181876380.db2.gz PGOBYHDWDSAXMB-QMMMGPOBSA-N -1 0 313.155 4.988 10 0 DJAERM O=C([O-])c1ccc(-c2ccc(OCc3ccccc3)cc2)s1 ZINC000016947323 182065029 /nfs/dbraw/zinc/06/50/29/182065029.db2.gz BRNQGIMGJSDTMI-UHFFFAOYSA-N -1 0 310.374 4.692 10 0 DJAERM Cc1ccc(C(C)C)c(Oc2ncc(C(=O)[O-])cc2Cl)c1 ZINC000020013492 182177964 /nfs/dbraw/zinc/17/79/64/182177964.db2.gz BIENGEVWJYNZGG-UHFFFAOYSA-N -1 0 305.761 4.657 10 0 DJAERM O=C([O-])c1cccc(Cl)c1Nc1cccc(C(F)(F)F)c1 ZINC000039123557 183014212 /nfs/dbraw/zinc/01/42/12/183014212.db2.gz UFIZJQBIEFKQPD-UHFFFAOYSA-N -1 0 315.678 4.801 10 0 DJAERM Cc1cc(SCc2ccccc2C(=O)[O-])nc2ccccc12 ZINC000040166057 183042495 /nfs/dbraw/zinc/04/24/95/183042495.db2.gz IYLRITBSNSYJAM-UHFFFAOYSA-N -1 0 309.390 4.534 10 0 DJAERM O=C([O-])c1ccccc1Nc1cccc(OCc2ccccc2)c1 ZINC000059541386 184139461 /nfs/dbraw/zinc/13/94/61/184139461.db2.gz XETVGERWYQAJOQ-UHFFFAOYSA-N -1 0 319.360 4.707 10 0 DJAERM C[C@@H](CC(=O)[O-])CC(F)(F)c1cc(Cl)sc1Cl ZINC000061830863 184188902 /nfs/dbraw/zinc/18/89/02/184188902.db2.gz BRBUZRAJNQUKOE-YFKPBYRVSA-N -1 0 303.157 4.648 10 0 DJAERM O=C([O-])c1ccc(Cl)cc1-c1ccccc1C(F)(F)F ZINC000065354211 184327003 /nfs/dbraw/zinc/32/70/03/184327003.db2.gz GIFHKWPTZJSELN-UHFFFAOYSA-N -1 0 300.663 4.724 10 0 DJAERM O=C([O-])c1cc(F)cc(-c2ccc(OCc3ccccc3)cc2)c1 ZINC000065355224 184327909 /nfs/dbraw/zinc/32/79/09/184327909.db2.gz COEZEPZUFGKLGY-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM O=C([O-])c1cc(-c2ccc(OCc3ccccc3)cc2)ccc1F ZINC000065355223 184327972 /nfs/dbraw/zinc/32/79/72/184327972.db2.gz HYJZDYBFSQHPLC-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM O=C([O-])[C@@H](CCc1ccccc1)c1ccc(C(F)(F)F)cc1 ZINC000584594589 337373843 /nfs/dbraw/zinc/37/38/43/337373843.db2.gz JOKFDRLIVFHLIE-HNNXBMFYSA-N -1 0 308.299 4.506 10 0 DJAERM O=C([O-])C[C@H](c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 ZINC000584596240 337374158 /nfs/dbraw/zinc/37/41/58/337374158.db2.gz HNTHQAFNPMTDJT-GFCCVEGCSA-N -1 0 313.155 4.739 10 0 DJAERM COc1cc2c(cccc2CCCCC(=O)[O-])cc1C(C)C ZINC000584620786 337374811 /nfs/dbraw/zinc/37/48/11/337374811.db2.gz WBNHQMZGTVJICO-UHFFFAOYSA-N -1 0 300.398 4.769 10 0 DJAERM CCc1c(C(=O)[O-])ccc(C(F)(F)Cl)c1SCC(C)C ZINC000584642967 337380225 /nfs/dbraw/zinc/38/02/25/337380225.db2.gz YAIQQLULAPRULD-UHFFFAOYSA-N -1 0 322.804 4.983 10 0 DJAERM CC(C)C(c1cc(Br)sc1C(=O)[O-])C(C)C ZINC000675058075 563910312 /nfs/dbraw/zinc/91/03/12/563910312.db2.gz RCLQWCLWRIILDW-UHFFFAOYSA-N -1 0 305.237 4.604 10 0 DJAERM C/C(=C\C=C\C(C)=C/C(=O)[O-])[C@H]1C=C2[C@](C)(CCCC2(C)C)O1 ZINC000044699507 563802959 /nfs/dbraw/zinc/80/29/59/563802959.db2.gz QDOSIDVGVRAXSE-GBCRIWBJSA-N -1 0 316.441 4.814 10 0 in-vitro DJAERM O=C(/C=C/c1ccccc1)/C=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000048552943 563924038 /nfs/dbraw/zinc/92/40/38/563924038.db2.gz YANZNNFYCBFHHB-CDJQDVQCSA-N -1 0 319.187 4.995 10 0 DJAERM C[C@@H](C(=O)[O-])c1ccc(OCCCc2ccccc2)c(Cl)c1 ZINC000048533877 563924051 /nfs/dbraw/zinc/92/40/51/563924051.db2.gz JZYAHKPZKOOSGS-CYBMUJFWSA-N -1 0 318.800 4.540 10 0 DJAERM CCc1cccc2c(CCC(=O)[O-])c(-c3ccc(F)cc3)[nH]c21 ZINC000616569928 563961561 /nfs/dbraw/zinc/96/15/61/563961561.db2.gz LBYACJHOHUOBAA-UHFFFAOYSA-N -1 0 311.356 4.554 10 0 DJAERM Cc1cc2c(cc1Cl)nccc2Nc1cccc(C(=O)[O-])c1 ZINC000072237421 191080406 /nfs/dbraw/zinc/08/04/06/191080406.db2.gz VWCUTODZSAWBJF-UHFFFAOYSA-N -1 0 312.756 4.638 10 0 DJAERM CC(C)COc1cc(CC(=O)[O-])cc(-c2ccc(Cl)cc2)c1 ZINC000002032677 180906862 /nfs/dbraw/zinc/90/68/62/180906862.db2.gz TVPAJWGXBGUWSU-UHFFFAOYSA-N -1 0 318.800 4.669 10 0 DJAERM O=C([O-])c1ccc2c(c1)oc(-c1ccccn1)c2C1CCCC1 ZINC000003612341 181040876 /nfs/dbraw/zinc/04/08/76/181040876.db2.gz HOUZXBDALAPYIH-UHFFFAOYSA-N -1 0 307.349 4.851 10 0 DJAERM O=c1c2cc(Cl)ccc2[n-]c(=S)n1C1CCCCCCC1 ZINC000073659468 191338513 /nfs/dbraw/zinc/33/85/13/191338513.db2.gz UFCISGROKKTYTR-UHFFFAOYSA-N -1 0 322.861 4.624 10 0 DJAERM C/C(=C\C=C\C(C)=C/C(=O)[O-])[C@@H]1C=C2[C@](C)(CCCC2(C)C)O1 ZINC000005132114 181208207 /nfs/dbraw/zinc/20/82/07/181208207.db2.gz QDOSIDVGVRAXSE-OADFMSRKSA-N -1 0 316.441 4.814 10 0 in-vitro DJAERM O=C([O-])c1ccccc1CSc1ccc(Cl)c(Cl)c1 ZINC000011993370 181722620 /nfs/dbraw/zinc/72/26/20/181722620.db2.gz MRSXLIUAEUYFKQ-UHFFFAOYSA-N -1 0 313.205 4.984 10 0 DJAERM CC(C)c1c(O)ccc2c1CC[C@H]1[C@@](C)(C(=O)[O-])CCC[C@]21C ZINC000014768571 181969640 /nfs/dbraw/zinc/96/96/40/181969640.db2.gz ODFSGGBGOKCJFA-AHRSYUTCSA-N -1 0 316.441 4.611 10 0 biogenic DJAERM O=C(Nc1cc(Cl)ccc1Cl)c1ccc(Cl)cc1[O-] ZINC000019981020 182172914 /nfs/dbraw/zinc/17/29/14/182172914.db2.gz YTVFVIAHVQCRKB-UHFFFAOYSA-N -1 0 316.571 4.605 10 0 DJAERM O=C([O-])c1ccc(Oc2cccc(Cl)c2Cl)c(F)c1 ZINC000019995719 182175530 /nfs/dbraw/zinc/17/55/30/182175530.db2.gz NFQXGQNJZCGTGZ-UHFFFAOYSA-N -1 0 301.100 4.623 10 0 DJAERM CCCCC(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)[O-] ZINC000020334097 182209151 /nfs/dbraw/zinc/20/91/51/182209151.db2.gz DCSQFMNCZSHSEQ-UHFFFAOYSA-N -1 0 317.410 4.550 10 0 DJAERM Cc1ccc(Oc2c(C)cc(Cl)cc2C)c(CC(=O)[O-])c1 ZINC000028767727 182538425 /nfs/dbraw/zinc/53/84/25/182538425.db2.gz MXSIYLAMHYKQNW-UHFFFAOYSA-N -1 0 304.773 4.685 10 0 DJAERM CC(C)c1nn(-c2cccc(Cl)c2)c2sc(C(=O)[O-])cc12 ZINC000037327027 182882465 /nfs/dbraw/zinc/88/24/65/182882465.db2.gz ZABXSXMAYTUPED-UHFFFAOYSA-N -1 0 320.801 4.562 10 0 DJAERM O=C([O-])c1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1 ZINC000062490697 184239572 /nfs/dbraw/zinc/23/95/72/184239572.db2.gz JIJJQBAULUXEHN-UHFFFAOYSA-N -1 0 315.781 4.829 10 0 DJAERM CSc1cccc(-c2cc(C(=O)[O-])cc(C(F)(F)F)c2)c1 ZINC000065350860 184326699 /nfs/dbraw/zinc/32/66/99/184326699.db2.gz WFUUALWVFMLHHM-UHFFFAOYSA-N -1 0 312.312 4.793 10 0 DJAERM CCOc1ccc(-c2ccc(C(=O)[O-])c(Cl)c2)c(Cl)c1 ZINC000065354715 184327092 /nfs/dbraw/zinc/32/70/92/184327092.db2.gz PPFILRQZELSDJF-UHFFFAOYSA-N -1 0 311.164 4.757 10 0 DJAERM O=C([O-])c1c(Cl)cccc1-c1cccc(OC(F)(F)F)c1 ZINC000065354793 184327323 /nfs/dbraw/zinc/32/73/23/184327323.db2.gz BHFYRFIMYZTPMH-UHFFFAOYSA-N -1 0 316.662 4.604 10 0 DJAERM O=C([O-])c1c(Cl)cccc1-c1cccc(C(F)(F)F)c1F ZINC000065354843 184327537 /nfs/dbraw/zinc/32/75/37/184327537.db2.gz BZAAWRMUBVOCSD-UHFFFAOYSA-N -1 0 318.653 4.863 10 0 DJAERM CC(/C=C/C=C(\C)COc1c(C)ccc(C)c1C)=C\C(=O)[O-] ZINC000584623438 337375219 /nfs/dbraw/zinc/37/52/19/337375219.db2.gz WLAXJZNGUBGFQF-ZBFYLJCLSA-N -1 0 300.398 4.524 10 0 DJAERM O=C([O-])c1cc2ccsc2c2cc(Br)ccc12 ZINC000584651250 337380864 /nfs/dbraw/zinc/38/08/64/337380864.db2.gz IUXDUDZMAPJDMM-UHFFFAOYSA-N -1 0 307.168 4.515 10 0 DJAERM O=C([O-])c1cc(Sc2cccc(Cl)c2)nc2ccccc21 ZINC000032917464 563443338 /nfs/dbraw/zinc/44/33/38/563443338.db2.gz LPJHICFBUGQFAF-UHFFFAOYSA-N -1 0 315.781 4.738 10 0 DJAERM CC(C)c1ccc(COc2ccc(CC(=O)[O-])cc2Cl)cc1 ZINC000048533977 563924017 /nfs/dbraw/zinc/92/40/17/563924017.db2.gz HYPWEHDKOKVLRO-UHFFFAOYSA-N -1 0 318.800 4.670 10 0 DJAERM CC(C)c1cccc2c(Nc3cccc(C(=O)[O-])c3)ccnc21 ZINC000072236875 191080836 /nfs/dbraw/zinc/08/08/36/191080836.db2.gz LFUSHOYPQNTSOS-UHFFFAOYSA-N -1 0 306.365 4.800 10 0 DJAERM CC(C)c1cccc2c(Nc3ccc(C(=O)[O-])cc3)ccnc21 ZINC000072236872 191080060 /nfs/dbraw/zinc/08/00/60/191080060.db2.gz YLRKKWCKIYPUPY-UHFFFAOYSA-N -1 0 306.365 4.800 10 0 DJAERM O=C([O-])c1cnc(Oc2cc(Cl)ccc2Cl)c(Cl)c1 ZINC000021807913 182291953 /nfs/dbraw/zinc/29/19/53/182291953.db2.gz PAZPUNASEGLSNH-UHFFFAOYSA-N -1 0 318.543 4.532 10 0 DJAERM O=C([O-])/C=C/c1csc(CSc2cccc(Cl)c2)c1 ZINC000054186224 183928518 /nfs/dbraw/zinc/92/85/18/183928518.db2.gz YVDZCHLIEQCGGJ-SNAWJCMRSA-N -1 0 310.827 4.792 10 0 DJAERM C[C@H](CC(=O)[O-])CC(F)(F)c1cc(Cl)sc1Cl ZINC000061830864 184188777 /nfs/dbraw/zinc/18/87/77/184188777.db2.gz BRBUZRAJNQUKOE-RXMQYKEDSA-N -1 0 303.157 4.648 10 0 DJAERM CC(C)(C)CC(C)(C)c1ccc(OCc2n[n-]c(=S)o2)cc1 ZINC000064871740 184305297 /nfs/dbraw/zinc/30/52/97/184305297.db2.gz GUYKPAUZQWPAFR-UHFFFAOYSA-N -1 0 320.458 4.651 10 0 DJAERM CCOc1ccc(-c2cc(Cl)ccc2C(=O)[O-])c(Cl)c1 ZINC000065354717 184326872 /nfs/dbraw/zinc/32/68/72/184326872.db2.gz BSTXNVYSWUPIAY-UHFFFAOYSA-N -1 0 311.164 4.757 10 0 DJAERM O=C([O-])c1ccc(Cl)cc1-c1cccc(C(F)(F)F)c1 ZINC000065354230 184326972 /nfs/dbraw/zinc/32/69/72/184326972.db2.gz IGYCVUGUUUXZAN-UHFFFAOYSA-N -1 0 300.663 4.724 10 0 DJAERM O=C([O-])c1cc(-c2ccc(F)c(Cl)c2)cc(C(F)(F)F)c1 ZINC000065351333 184326998 /nfs/dbraw/zinc/32/69/98/184326998.db2.gz DBYFFGXPQPPHOJ-UHFFFAOYSA-N -1 0 318.653 4.863 10 0 DJAERM O=C([O-])c1cc(Cl)cc(-c2ccc(OC(F)(F)F)cc2)c1 ZINC000065354813 184327332 /nfs/dbraw/zinc/32/73/32/184327332.db2.gz VQAPALOBZYLEAM-UHFFFAOYSA-N -1 0 316.662 4.604 10 0 DJAERM O=C([O-])c1ccc(Cl)cc1-c1cccc(OC(F)(F)F)c1 ZINC000065354792 184327468 /nfs/dbraw/zinc/32/74/68/184327468.db2.gz OGHMZFHWDLWYNI-UHFFFAOYSA-N -1 0 316.662 4.604 10 0 DJAERM O=C([O-])c1cc(Cl)cc(-c2cccc(OC(F)(F)F)c2)c1 ZINC000065354791 184327618 /nfs/dbraw/zinc/32/76/18/184327618.db2.gz XCGXXBVSAXNLST-UHFFFAOYSA-N -1 0 316.662 4.604 10 0 DJAERM Cc1ccc(-c2ccc(OCc3ccccc3)cc2)c(C(=O)[O-])c1 ZINC000065355213 184327880 /nfs/dbraw/zinc/32/78/80/184327880.db2.gz HGTHWEVPQQXDEL-UHFFFAOYSA-N -1 0 318.372 4.939 10 0 DJAERM O=C([O-])c1cc(F)ccc1-c1cccc(OCc2ccccc2)c1 ZINC000065355191 184327887 /nfs/dbraw/zinc/32/78/87/184327887.db2.gz UDYZFSBRSABTOX-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM Cc1ccc(-c2ccccc2OCc2ccccc2)c(C(=O)[O-])c1 ZINC000065355157 184327966 /nfs/dbraw/zinc/32/79/66/184327966.db2.gz ZYFRIAFXRQQCMG-UHFFFAOYSA-N -1 0 318.372 4.939 10 0 DJAERM O=C([O-])[C@@H](c1ccc(-c2cncc(Cl)c2)cc1)C1CCCC1 ZINC000584594016 337373761 /nfs/dbraw/zinc/37/37/61/337373761.db2.gz CKDCJCMKVBIURG-QGZVFWFLSA-N -1 0 315.800 4.760 10 0 DJAERM CCCCC(=O)c1ccc(Sc2ccccc2C(=O)[O-])cc1 ZINC000584597461 337374523 /nfs/dbraw/zinc/37/45/23/337374523.db2.gz PXVAXIZUIOVDGK-UHFFFAOYSA-N -1 0 314.406 4.909 10 0 DJAERM O=C([O-])c1sc(Br)cc1[C@H]1CC2CCC1CC2 ZINC000675058299 563910228 /nfs/dbraw/zinc/91/02/28/563910228.db2.gz ZGVFITDJPDUDHH-HACHORDNSA-N -1 0 315.232 4.503 10 0 DJAERM CCCC[C@H](CC)c1cc(Br)sc1C(=O)[O-] ZINC000675058013 563910278 /nfs/dbraw/zinc/91/02/78/563910278.db2.gz PMDICMWQYGSNMM-QMMMGPOBSA-N -1 0 305.237 4.893 10 0 DJAERM C[C@H](C(=O)[O-])c1ccc(OCCCc2ccccc2)c(Cl)c1 ZINC000048533873 563924057 /nfs/dbraw/zinc/92/40/57/563924057.db2.gz JZYAHKPZKOOSGS-ZDUSSCGKSA-N -1 0 318.800 4.540 10 0 DJAERM O=C([O-])CCCCc1ccc(CCCc2ccccc2)s1 ZINC000003623418 181042220 /nfs/dbraw/zinc/04/22/20/181042220.db2.gz DMDLRGRLIWYPQF-UHFFFAOYSA-N -1 0 302.439 4.721 10 0 in-man DJAERM CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCO2)=C\C(=O)[O-] ZINC000003777578 181045526 /nfs/dbraw/zinc/04/55/26/181045526.db2.gz NNROJUAWMZCOPE-ZFWGQPRBSA-N -1 0 312.409 4.737 10 0 DJAERM Cc1ccc2c(c1)[nH]c(C(=O)[O-])c2Sc1ccc(Cl)cc1 ZINC000006751637 181383156 /nfs/dbraw/zinc/38/31/56/181383156.db2.gz GGBJOMCSHBZQIW-UHFFFAOYSA-N -1 0 317.797 4.979 10 0 DJAERM C[C@H](C(=O)[O-])c1cccc2c(-c3ccccc3Cl)coc21 ZINC000211806817 201442351 /nfs/dbraw/zinc/44/23/51/201442351.db2.gz OPPBERIIXWPGDQ-JTQLQIEISA-N -1 0 300.741 4.941 10 0 DJAERM CC(C)c1ccc(SCc2ccc(CC(=O)[O-])cc2)cc1 ZINC000011955782 181720027 /nfs/dbraw/zinc/72/00/27/181720027.db2.gz UXZXMWXMSATCTI-UHFFFAOYSA-N -1 0 300.423 4.729 10 0 DJAERM O=C([O-])c1cnc(Oc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000019986035 182173876 /nfs/dbraw/zinc/17/38/76/182173876.db2.gz ZTUDWYOANOLKOD-UHFFFAOYSA-N -1 0 318.543 4.532 10 0 DJAERM O=C([O-])c1ccc(COc2cc(Cl)c(Cl)cc2Cl)o1 ZINC000020008060 182176663 /nfs/dbraw/zinc/17/66/63/182176663.db2.gz OJWWNYZLXINEKW-UHFFFAOYSA-N -1 0 321.543 4.517 10 0 DJAERM O=C([O-])c1cc(-c2cccc(C(F)(F)F)c2)ccc1Cl ZINC000021950580 182299761 /nfs/dbraw/zinc/29/97/61/182299761.db2.gz MDMKZBHHRPEDKK-UHFFFAOYSA-N -1 0 300.663 4.724 10 0 DJAERM O=C([O-])c1ccccc1OCCCSc1ccc(Cl)cc1 ZINC000041582750 183206922 /nfs/dbraw/zinc/20/69/22/183206922.db2.gz RVTUYYWOWTYQGC-UHFFFAOYSA-N -1 0 322.813 4.599 10 0 DJAERM O=C([O-])c1ccc(F)cc1-c1cccc(OCc2ccccc2)c1 ZINC000065355190 184327727 /nfs/dbraw/zinc/32/77/27/184327727.db2.gz DKUIYCFTLDRFBH-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM Cc1cccc(-c2ccccc2OCc2ccccc2)c1C(=O)[O-] ZINC000065355154 184327894 /nfs/dbraw/zinc/32/78/94/184327894.db2.gz OTKFKIMOZNGQMX-UHFFFAOYSA-N -1 0 318.372 4.939 10 0 DJAERM Cc1sc(C)c(C(=O)[O-])c1Cc1ccc(C(F)(F)F)cc1 ZINC000066054598 184385140 /nfs/dbraw/zinc/38/51/40/184385140.db2.gz WBADBJDOSDVJBE-UHFFFAOYSA-N -1 0 314.328 4.673 10 0 DJAERM O=C([O-])c1cc(Oc2ccccc2)ccc1OCc1ccccc1 ZINC000584598948 337370583 /nfs/dbraw/zinc/37/05/83/337370583.db2.gz PGRCNLVHFQDPQH-UHFFFAOYSA-N -1 0 320.344 4.756 10 0 DJAERM Cc1ccc(-c2[nH]c3c(cccc3Cl)c2CCC(=O)[O-])cc1 ZINC000616569605 563961553 /nfs/dbraw/zinc/96/15/53/563961553.db2.gz JAIFWOQQQKBZLG-UHFFFAOYSA-N -1 0 313.784 4.814 10 0 DJAERM O=C([O-])c1cc(-c2cccc(Cl)c2)nc2ccc(Cl)cc21 ZINC000003757126 181045503 /nfs/dbraw/zinc/04/55/03/181045503.db2.gz PVRPCLNXRRWKPK-UHFFFAOYSA-N -1 0 318.159 4.907 10 0 DJAERM C[C@H](C(=O)[O-])c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1 ZINC000003986910 181060785 /nfs/dbraw/zinc/06/07/85/181060785.db2.gz PAQRNRXJRSCEOL-VIFPVBQESA-N -1 0 312.262 4.700 10 0 DJAERM CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1CC2 ZINC000004720781 181142014 /nfs/dbraw/zinc/14/20/14/181142014.db2.gz AYDJDNNMKHXZOQ-HOJAQTOUSA-N -1 0 316.441 4.611 10 0 biogenic,in-vitro DJAERM O=C([O-])c1ccc(COc2ccc(-c3ccccc3)cc2)cc1 ZINC000005592320 181261306 /nfs/dbraw/zinc/26/13/06/181261306.db2.gz BZSWXJJHPCJVBB-UHFFFAOYSA-N -1 0 304.345 4.631 10 0 DJAERM CCn1cc(-c2ccccc2)c(C(=O)[O-])c1-c1ccc(OC)cc1 ZINC000006226228 181320921 /nfs/dbraw/zinc/32/09/21/181320921.db2.gz BLADQQXPUJTFET-UHFFFAOYSA-N -1 0 321.376 4.549 10 0 DJAERM CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@](C)(C(=O)[O-])[C@H]1CC2 ZINC000014410679 181950958 /nfs/dbraw/zinc/95/09/58/181950958.db2.gz AYDJDNNMKHXZOQ-IHPCNDPISA-N -1 0 316.441 4.611 10 0 DJAERM Cc1ccc(C(=O)[O-])cc1NCc1ccc(Cl)c(Cl)c1 ZINC000020881417 182251244 /nfs/dbraw/zinc/25/12/44/182251244.db2.gz YVUSXSBHUHUATQ-UHFFFAOYSA-N -1 0 310.180 4.612 10 0 DJAERM CC(C)c1ccc(CNc2cc(C(=O)[O-])ccc2Cl)cc1 ZINC000020881449 182251731 /nfs/dbraw/zinc/25/17/31/182251731.db2.gz XCWOXALKDOYFJI-UHFFFAOYSA-N -1 0 303.789 4.774 10 0 DJAERM CCc1ccc(Oc2ccc(C)cc2Cl)c(CC(=O)[O-])c1 ZINC000028766903 182538772 /nfs/dbraw/zinc/53/87/72/182538772.db2.gz GOYKWRFMCKUQKR-UHFFFAOYSA-N -1 0 304.773 4.630 10 0 DJAERM O=C([O-])c1cc(Cl)cc(-c2ccc(F)c(C(F)(F)F)c2)c1 ZINC000065354869 184327364 /nfs/dbraw/zinc/32/73/64/184327364.db2.gz UOUHUIWKWHSZJD-UHFFFAOYSA-N -1 0 318.653 4.863 10 0 DJAERM O=C([O-])c1ccc(F)c(-c2ccc(OCc3ccccc3)cc2)c1 ZINC000065355220 184327853 /nfs/dbraw/zinc/32/78/53/184327853.db2.gz YUAMAWOTFWDOKH-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM Cc1cccc(-c2ccc(OCc3ccccc3)cc2)c1C(=O)[O-] ZINC000065355210 184328088 /nfs/dbraw/zinc/32/80/88/184328088.db2.gz AHKWSDLCBQRXEX-UHFFFAOYSA-N -1 0 318.372 4.939 10 0 DJAERM Cc1c(C(=O)[O-])ccc(C(F)(F)Cl)c1SCC(C)C ZINC000584642964 337380241 /nfs/dbraw/zinc/38/02/41/337380241.db2.gz XWXSUZZGDREOEH-UHFFFAOYSA-N -1 0 308.777 4.729 10 0 DJAERM O=C([O-])CCc1c2cc(F)ccc2[nH]c1-c1ccc(Cl)cc1 ZINC000616573004 563961577 /nfs/dbraw/zinc/96/15/77/563961577.db2.gz YDSZGXNXRYSNTR-UHFFFAOYSA-N -1 0 317.747 4.645 10 0 DJAERM O=C([O-])c1sc2c(cnc3c(F)cccc23)c1-c1ccccc1 ZINC000015828862 182019118 /nfs/dbraw/zinc/01/91/18/182019118.db2.gz UXSPERUBDRUZHV-UHFFFAOYSA-N -1 0 323.348 4.954 10 0 DJAERM CC(C)(C)c1ccc(Oc2ncc(C(=O)[O-])cc2Cl)cc1 ZINC000020007805 182176917 /nfs/dbraw/zinc/17/69/17/182176917.db2.gz MTAKVAXJZMWBKP-UHFFFAOYSA-N -1 0 305.761 4.523 10 0 DJAERM Cc1ccc(C(=O)[O-])cc1NCc1ccc(Cl)cc1Cl ZINC000020880300 182251722 /nfs/dbraw/zinc/25/17/22/182251722.db2.gz OUPYEEJKOCPCDT-UHFFFAOYSA-N -1 0 310.180 4.612 10 0 DJAERM O=C([O-])c1ccc(Cl)c(-c2cccc(C(F)(F)F)c2)c1 ZINC000049906789 183761417 /nfs/dbraw/zinc/76/14/17/183761417.db2.gz PHGABTWFXORPDM-UHFFFAOYSA-N -1 0 300.663 4.724 10 0 DJAERM O=C([O-])c1[nH]c2c(cc(Cl)cc2Cl)c1-c1ccccc1 ZINC000058823619 184129359 /nfs/dbraw/zinc/12/93/59/184129359.db2.gz DOEDHZFENDCFAJ-UHFFFAOYSA-N -1 0 306.148 4.840 10 0 DJAERM O=C([O-])c1cc(Cl)cc(-c2cccc(C(F)(F)F)c2)c1 ZINC000065354229 184326875 /nfs/dbraw/zinc/32/68/75/184326875.db2.gz VFTLDKSRFKFYPE-UHFFFAOYSA-N -1 0 300.663 4.724 10 0 DJAERM CCOc1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)c(Cl)c1 ZINC000065354714 184327184 /nfs/dbraw/zinc/32/71/84/184327184.db2.gz BOAVLKNELLRGSD-UHFFFAOYSA-N -1 0 311.164 4.757 10 0 DJAERM O=C([O-])c1ccc(Cl)cc1-c1cccc(C(F)(F)F)c1F ZINC000065354842 184327334 /nfs/dbraw/zinc/32/73/34/184327334.db2.gz LDQVZORRLPKUIV-UHFFFAOYSA-N -1 0 318.653 4.863 10 0 DJAERM O=C([O-])c1cc(F)cc(-c2cccc(OCc3ccccc3)c2)c1 ZINC000065355196 184327842 /nfs/dbraw/zinc/32/78/42/184327842.db2.gz MNPHKZSVNOCYLT-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM Cc1c(C(=O)[O-])cccc1-c1ccc(OCc2ccccc2)cc1 ZINC000065355212 184327938 /nfs/dbraw/zinc/32/79/38/184327938.db2.gz KNYLQCMOFSXLSP-UHFFFAOYSA-N -1 0 318.372 4.939 10 0 DJAERM O=C([O-])Cc1cccc2c(-c3ccc(Cl)s3)cccc12 ZINC000584620584 337371850 /nfs/dbraw/zinc/37/18/50/337371850.db2.gz LASIVTXCWAPWDJ-UHFFFAOYSA-N -1 0 302.782 4.849 10 0 DJAERM O=C([O-])[C@H](c1ccc(-c2cncc(Cl)c2)cc1)C1CCCC1 ZINC000584594013 337373677 /nfs/dbraw/zinc/37/36/77/337373677.db2.gz CKDCJCMKVBIURG-KRWDZBQOSA-N -1 0 315.800 4.760 10 0 DJAERM O=C([O-])[C@H](CCc1ccccc1)c1cccc(C(F)(F)F)c1 ZINC000584594769 337373850 /nfs/dbraw/zinc/37/38/50/337373850.db2.gz SXAYGSVMQLRFEW-OAHLLOKOSA-N -1 0 308.299 4.506 10 0 DJAERM O=C([O-])C(=O)CCCCCCc1ccc(-c2ccccc2)cc1 ZINC000584651992 337381048 /nfs/dbraw/zinc/38/10/48/337381048.db2.gz ZCCXDCWQAYMTEL-UHFFFAOYSA-N -1 0 310.393 4.500 10 0 DJAERM C[C@H](CC(C)(C)C)c1cc(Br)sc1C(=O)[O-] ZINC000675058296 563910296 /nfs/dbraw/zinc/91/02/96/563910296.db2.gz ZFUHWSIMBNLACI-SSDOTTSWSA-N -1 0 305.237 4.749 10 0 DJAERM CC(C)(C)c1occ(-c2ccc(C(F)(F)F)cc2)c1C(=O)[O-] ZINC000725246537 563526255 /nfs/dbraw/zinc/52/62/55/563526255.db2.gz OXZLPQFFDKNUED-UHFFFAOYSA-N -1 0 312.287 4.961 10 0 DJAERM O=C([O-])c1c(-c2ccc(C(F)(F)F)cc2)coc1CC1CC1 ZINC000725245716 563526416 /nfs/dbraw/zinc/52/64/16/563526416.db2.gz FGMREBVFSMUPEQ-UHFFFAOYSA-N -1 0 310.271 4.616 10 0 DJAERM CC(/C=C/[C@]12O[C@@]1(C)CCCC2(C)C)=C\C=C\C(C)=C/C(=O)[O-] ZINC000044699501 563802715 /nfs/dbraw/zinc/80/27/15/563802715.db2.gz KEEHJLBAOLGBJZ-PDMKLQNASA-N -1 0 316.441 4.814 10 0 in-vitro DJAERM C/C(=C\C=C\C(C)=C/C(=O)[O-])[C@H]1C=C2[C@@](C)(CCCC2(C)C)O1 ZINC000044699511 563802897 /nfs/dbraw/zinc/80/28/97/563802897.db2.gz QDOSIDVGVRAXSE-UMLVQPASSA-N -1 0 316.441 4.814 10 0 in-vitro DJAERM CC(C)(C)C(C)(C)c1cc(Br)sc1C(=O)[O-] ZINC000675058198 563910183 /nfs/dbraw/zinc/91/01/83/563910183.db2.gz WIVURICAECXZTA-UHFFFAOYSA-N -1 0 305.237 4.533 10 0 DJAERM O=C([O-])CCc1c2cccc(F)c2[nH]c1-c1ccc(Cl)cc1 ZINC000616570097 563961625 /nfs/dbraw/zinc/96/16/25/563961625.db2.gz LVTGHAHVDJSMFH-UHFFFAOYSA-N -1 0 317.747 4.645 10 0 DJAERM COc1ccc2sc([N-]c3nc4ccccc4s3)nc2c1 ZINC000005122720 181205881 /nfs/dbraw/zinc/20/58/81/181205881.db2.gz QNBZIHIHWKSLHH-UHFFFAOYSA-N -1 0 313.407 4.658 10 0 DJAERM CCN(c1ccccc1CC(=O)[O-])c1c(Cl)cccc1Cl ZINC000005139652 181208416 /nfs/dbraw/zinc/20/84/16/181208416.db2.gz UIJWXXHSYAWCHM-UHFFFAOYSA-N -1 0 324.207 4.779 10 0 DJAERM O=C([O-])c1ccccc1Nc1ccc(Nc2ccc(O)cc2)cc1 ZINC000005421186 181241385 /nfs/dbraw/zinc/24/13/85/181241385.db2.gz GPQHBELCRDGQQZ-UHFFFAOYSA-N -1 0 320.348 4.578 10 0 DJAERM Cc1cc(Oc2ccc(/C=C/C(=O)[O-])cc2)cc(C)c1Cl ZINC000011799093 181706454 /nfs/dbraw/zinc/70/64/54/181706454.db2.gz HILSTVHPMDVKRK-VMPITWQZSA-N -1 0 302.757 4.847 10 0 DJAERM O=C([O-])c1ccc(OCCCSc2ccc(Cl)cc2)cc1 ZINC000020397036 182214257 /nfs/dbraw/zinc/21/42/57/182214257.db2.gz DQANAIKDAJDWSA-UHFFFAOYSA-N -1 0 322.813 4.599 10 0 DJAERM CCCCC(=O)Nc1sc(C)c(-c2ccccc2)c1C(=O)[O-] ZINC000020334375 182208880 /nfs/dbraw/zinc/20/88/80/182208880.db2.gz FFPZDNHTDCKTCI-UHFFFAOYSA-N -1 0 317.410 4.550 10 0 DJAERM Cc1ccc(-c2ccc(C(=O)[O-])n2C(C)C)c(Br)c1 ZINC000036917825 182852841 /nfs/dbraw/zinc/85/28/41/182852841.db2.gz YPMMIMHCMBARSS-UHFFFAOYSA-N -1 0 322.202 4.505 10 0 DJAERM O=C([O-])c1ccc(Cl)cc1Oc1ccc(F)cc1Cl ZINC000062787727 184253288 /nfs/dbraw/zinc/25/32/88/184253288.db2.gz HRHDVQGVHSZMTG-UHFFFAOYSA-N -1 0 301.100 4.623 10 0 DJAERM O=C([O-])c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1F ZINC000065355222 184327768 /nfs/dbraw/zinc/32/77/68/184327768.db2.gz TYULUWACLQSZSH-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM Cc1cc(Cc2cccc(C)c2C(=O)[O-])c2ccccc2c1F ZINC000584597274 337374317 /nfs/dbraw/zinc/37/43/17/337374317.db2.gz LUJWECGRYAKEFX-UHFFFAOYSA-N -1 0 308.352 4.885 10 0 DJAERM COc1ccc(Sc2cc(Cl)ccc2C)c(C(=O)[O-])c1 ZINC000584597242 337374394 /nfs/dbraw/zinc/37/43/94/337374394.db2.gz FRXWQDFUFPFHKP-UHFFFAOYSA-N -1 0 308.786 4.506 10 0 DJAERM CC(C)(C)c1occ(-c2cccc(Br)c2)c1C(=O)[O-] ZINC000725246114 563526168 /nfs/dbraw/zinc/52/61/68/563526168.db2.gz JNSGMKAOBMNABH-UHFFFAOYSA-N -1 0 323.186 4.705 10 0 DJAERM O=C([O-])c1sc(Br)cc1[C@@H]1CC2CCC1CC2 ZINC000675058298 563910269 /nfs/dbraw/zinc/91/02/69/563910269.db2.gz ZGVFITDJPDUDHH-AMDVSUOASA-N -1 0 315.232 4.503 10 0 DJAERM CCCCCOC(=O)c1c([O-])c(Cl)cc(Cl)c1Cl ZINC000005820698 181286844 /nfs/dbraw/zinc/28/68/44/181286844.db2.gz LSJXFRHMMURWFI-UHFFFAOYSA-N -1 0 311.592 4.699 10 0 DJAERM C[C@@H](C(=O)[O-])c1ccc(-c2ccc(Cl)c(Cl)c2)c(F)c1 ZINC000013672459 181875982 /nfs/dbraw/zinc/87/59/82/181875982.db2.gz PGOBYHDWDSAXMB-MRVPVSSYSA-N -1 0 313.155 4.988 10 0 DJAERM CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C/c1ccsc1 ZINC000022309227 182317145 /nfs/dbraw/zinc/31/71/45/182317145.db2.gz JJOHZCUOKLOYMW-MKMNVTDBSA-N -1 0 300.354 4.690 10 0 DJAERM O=C([O-])c1cc(Cl)nc(Oc2ccc(Cl)c(Cl)c2)c1 ZINC000038001407 182957669 /nfs/dbraw/zinc/95/76/69/182957669.db2.gz BQKIHZAXDSXXKJ-UHFFFAOYSA-N -1 0 318.543 4.532 10 0 DJAERM Cc1ccc(C(=O)[O-])c(Sc2cccc(Br)c2)c1 ZINC000055309956 183978659 /nfs/dbraw/zinc/97/86/59/183978659.db2.gz WTKIKGWLMFXHLY-UHFFFAOYSA-N -1 0 323.211 4.607 10 0 DJAERM C[C@H](C(=O)[O-])n1c2ccccc2nc1-c1ccc(C(C)(C)C)cc1 ZINC000057800024 184053315 /nfs/dbraw/zinc/05/33/15/184053315.db2.gz BSZKEAXDEAXVKN-CYBMUJFWSA-N -1 0 322.408 4.646 10 0 DJAERM O=C([O-])c1ccc(F)c(-c2ccccc2OCc2ccccc2)c1 ZINC000065355164 184327712 /nfs/dbraw/zinc/32/77/12/184327712.db2.gz UQGIREMJFBLVTA-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM O=C([O-])Cc1ccc(-c2ccc(Cl)s2)c2ccccc12 ZINC000584620576 337370736 /nfs/dbraw/zinc/37/07/36/337370736.db2.gz KHTQBRJVNZHBSY-UHFFFAOYSA-N -1 0 302.782 4.849 10 0 DJAERM CCCC[C@@H](CC)c1cc(Br)sc1C(=O)[O-] ZINC000675058011 563910283 /nfs/dbraw/zinc/91/02/83/563910283.db2.gz PMDICMWQYGSNMM-MRVPVSSYSA-N -1 0 305.237 4.893 10 0 DJAERM Cn1c2cc(C(=O)[O-])ccc2c(C2CCCC2)c1-c1ccccn1 ZINC000003612382 563924914 /nfs/dbraw/zinc/92/49/14/563924914.db2.gz GYCVMJQCOXVUNV-UHFFFAOYSA-N -1 0 320.392 4.596 10 0 DJAERM O=C([O-])CCC(=O)c1ccc2c(c1)-c1cccc3cccc-2c13 ZINC000002036732 180907478 /nfs/dbraw/zinc/90/74/78/180907478.db2.gz QOBAOSCOLAGPKI-UHFFFAOYSA-N -1 0 302.329 4.535 10 0 in-man DJAERM O=C([O-])c1ccc2oc(Br)c(-c3ccccc3)c2c1 ZINC000197254732 201422354 /nfs/dbraw/zinc/42/23/54/201422354.db2.gz IPWHWMFKZZOOAM-UHFFFAOYSA-N -1 0 317.138 4.561 10 0 DJAERM C[C@@H](C(=O)[O-])c1cccc2c(-c3ccccc3Cl)coc21 ZINC000211806887 201442801 /nfs/dbraw/zinc/44/28/01/201442801.db2.gz OPPBERIIXWPGDQ-SNVBAGLBSA-N -1 0 300.741 4.941 10 0 DJAERM O=C([O-])c1nc(Oc2cccc(Cl)c2Cl)ccc1Cl ZINC000020019371 182178877 /nfs/dbraw/zinc/17/88/77/182178877.db2.gz ZSDJLAMGXKFBAS-UHFFFAOYSA-N -1 0 318.543 4.532 10 0 DJAERM C[C@@H](C(=O)[O-])n1c2ccccc2nc1-c1ccc(C(C)(C)C)cc1 ZINC000057800021 184053324 /nfs/dbraw/zinc/05/33/24/184053324.db2.gz BSZKEAXDEAXVKN-ZDUSSCGKSA-N -1 0 322.408 4.646 10 0 DJAERM CSc1ccccc1-c1cc(C(=O)[O-])cc(C(F)(F)F)c1 ZINC000065350832 184326388 /nfs/dbraw/zinc/32/63/88/184326388.db2.gz PIJOBGIKIMIKSV-UHFFFAOYSA-N -1 0 312.312 4.793 10 0 DJAERM CCOc1ccc(-c2cc(C(=O)[O-])cc(C(F)(F)F)c2)c(C)c1 ZINC000065351606 184327052 /nfs/dbraw/zinc/32/70/52/184327052.db2.gz NKIIWCBLKRRLST-UHFFFAOYSA-N -1 0 324.298 4.778 10 0 DJAERM O=C([O-])c1ccc(Cl)cc1-c1ccc(F)c(C(F)(F)F)c1 ZINC000065354870 184327360 /nfs/dbraw/zinc/32/73/60/184327360.db2.gz XLIAHAFQZMAGCO-UHFFFAOYSA-N -1 0 318.653 4.863 10 0 DJAERM O=C([O-])c1ccc(Cl)c(-c2ccc(OC(F)(F)F)cc2)c1 ZINC000065354816 184327383 /nfs/dbraw/zinc/32/73/83/184327383.db2.gz WBSPOGNZVBDRMZ-UHFFFAOYSA-N -1 0 316.662 4.604 10 0 DJAERM O=C([O-])c1ccc(Cl)c(-c2cccc(C(F)(F)F)c2F)c1 ZINC000065354844 184327544 /nfs/dbraw/zinc/32/75/44/184327544.db2.gz QOVGMGFVXSJBIP-UHFFFAOYSA-N -1 0 318.653 4.863 10 0 DJAERM Cc1cccc(-c2cccc(OCc3ccccc3)c2)c1C(=O)[O-] ZINC000065355182 184327706 /nfs/dbraw/zinc/32/77/06/184327706.db2.gz JKKZSSXQHWQIKG-UHFFFAOYSA-N -1 0 318.372 4.939 10 0 DJAERM CC(C)=CCCC/C(C)=C/CC(=O)Oc1ccccc1C(=O)[O-] ZINC000584631362 337377139 /nfs/dbraw/zinc/37/71/39/337377139.db2.gz RICVWYFDUUOUKZ-NTCAYCPXSA-N -1 0 316.397 4.763 10 0 DJAERM Cc1c(C(=O)[O-])ccc(C(F)(Cl)Cl)c1SC(C)C ZINC000584642316 337380160 /nfs/dbraw/zinc/38/01/60/337380160.db2.gz GIGXRFQKNVEJFA-UHFFFAOYSA-N -1 0 311.205 4.751 10 0 DJAERM O=C([O-])c1ccc2nc(-c3ccc(C(F)(F)F)cc3)sc2c1 ZINC000167018645 197703158 /nfs/dbraw/zinc/70/31/58/197703158.db2.gz WIQXUJDPBYEUIA-UHFFFAOYSA-N -1 0 323.295 4.680 10 0 DJAERM CCc1ccc(Oc2ccc(C)cc2CC(=O)[O-])c(Cl)c1 ZINC000003608176 181039986 /nfs/dbraw/zinc/03/99/86/181039986.db2.gz DTOBTMTUCDAZIZ-UHFFFAOYSA-N -1 0 304.773 4.630 10 0 DJAERM O=C([O-])c1ccc(COc2ccccc2-c2ccccc2)cc1 ZINC000005592322 181260964 /nfs/dbraw/zinc/26/09/64/181260964.db2.gz PBSCWLDYPNCUHW-UHFFFAOYSA-N -1 0 304.345 4.631 10 0 DJAERM Cc1ccc(C(=O)[O-])c(OCc2ccc(Cl)cc2Cl)c1 ZINC000013084343 181827084 /nfs/dbraw/zinc/82/70/84/181827084.db2.gz FAICNGIYRCLSFC-UHFFFAOYSA-N -1 0 311.164 4.579 10 0 DJAERM C[C@@H](C(=O)[O-])c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1 ZINC000013672485 181876755 /nfs/dbraw/zinc/87/67/55/181876755.db2.gz PAQRNRXJRSCEOL-SECBINFHSA-N -1 0 312.262 4.700 10 0 DJAERM O=C([O-])c1cc(-c2ccccc2OC(F)(F)F)ccc1Cl ZINC000021950605 182299425 /nfs/dbraw/zinc/29/94/25/182299425.db2.gz NNLWPYRJPHVKMY-UHFFFAOYSA-N -1 0 316.662 4.604 10 0 DJAERM O=C([O-])c1ccc(NCc2sc3ccccc3c2Cl)cc1 ZINC000038009167 182961957 /nfs/dbraw/zinc/96/19/57/182961957.db2.gz UGFHWCBLQQXXER-UHFFFAOYSA-N -1 0 317.797 4.865 10 0 DJAERM O=C([O-])c1nc(-c2ccccc2)sc1-c1ccc(Cl)cc1 ZINC000053993867 183918695 /nfs/dbraw/zinc/91/86/95/183918695.db2.gz JNIMDJVWEHXKQY-UHFFFAOYSA-N -1 0 315.781 4.829 10 0 DJAERM O=C([O-])c1cc(-c2cccc(Cl)c2)cc(C(F)(F)F)c1 ZINC000065350334 184326441 /nfs/dbraw/zinc/32/64/41/184326441.db2.gz XORWWKZAJMGNNB-UHFFFAOYSA-N -1 0 300.663 4.724 10 0 DJAERM O=C([O-])c1cc(-c2ccccc2Cl)cc(C(F)(F)F)c1 ZINC000065350315 184326624 /nfs/dbraw/zinc/32/66/24/184326624.db2.gz UXUJMSHPQVZMKD-UHFFFAOYSA-N -1 0 300.663 4.724 10 0 DJAERM CCOc1ccc(-c2cccc(Cl)c2C(=O)[O-])c(Cl)c1 ZINC000065354718 184326906 /nfs/dbraw/zinc/32/69/06/184326906.db2.gz NHQNZFRFINMATE-UHFFFAOYSA-N -1 0 311.164 4.757 10 0 DJAERM O=C([O-])c1ccc(F)cc1-c1ccc(OCc2ccccc2)cc1 ZINC000065355218 184327806 /nfs/dbraw/zinc/32/78/06/184327806.db2.gz ZADMPIRLHLDDLO-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM O=C([O-])c1ccc(F)c(-c2cccc(OCc3ccccc3)c2)c1 ZINC000065355192 184327923 /nfs/dbraw/zinc/32/79/23/184327923.db2.gz HHCUUUNZUKRNHJ-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM Cc1cc(C(=O)[O-])ccc1-c1ccccc1OCc1ccccc1 ZINC000065355155 184328052 /nfs/dbraw/zinc/32/80/52/184328052.db2.gz UYMQIGNLAQZHIE-UHFFFAOYSA-N -1 0 318.372 4.939 10 0 DJAERM O=C([O-])[C@@H](CCc1ccccc1)c1cccc(C(F)(F)F)c1 ZINC000584594768 337373827 /nfs/dbraw/zinc/37/38/27/337373827.db2.gz SXAYGSVMQLRFEW-HNNXBMFYSA-N -1 0 308.299 4.506 10 0 DJAERM O=C([O-])Cc1ccc2sc(-c3cccc4ccccc43)nc2c1 ZINC000584637787 337379613 /nfs/dbraw/zinc/37/96/13/337379613.db2.gz UDWIXCIUJLHVPR-UHFFFAOYSA-N -1 0 319.385 4.744 10 0 DJAERM CCSc1c(C)c(C(=O)[O-])ccc1C(Cl)(Cl)Cl ZINC000584643004 337380231 /nfs/dbraw/zinc/38/02/31/337380231.db2.gz ZKWCVFGLRKUDRX-UHFFFAOYSA-N -1 0 313.633 4.632 10 0 DJAERM O=C([O-])c1cc2ccc(Br)cc2c2sccc21 ZINC000584651326 337380860 /nfs/dbraw/zinc/38/08/60/337380860.db2.gz WLHBRNJFBNNSLT-UHFFFAOYSA-N -1 0 307.168 4.515 10 0 DJAERM CC(/C=C/C=C(C)\C=C\C1=C(CO)CCCC1(C)C)=C\C(=O)[O-] ZINC000095099622 560062257 /nfs/dbraw/zinc/06/22/57/560062257.db2.gz XSJOIRFEYHJNAW-KZCVDTGYSA-N -1 0 316.441 4.575 10 0 biogenic,in-vitro DJAERM Cc1ccc(C(C)C)cc1NC(=O)c1cc(Cl)ccc1[O-] ZINC000090484876 185298609 /nfs/dbraw/zinc/29/86/09/185298609.db2.gz YGCZINGVTVBYKT-UHFFFAOYSA-N -1 0 303.789 4.730 10 0 DJAERM O=C([O-])c1cc(-c2cccs2)nc2c(Cl)cc(Cl)cc12 ZINC000003756872 181045112 /nfs/dbraw/zinc/04/51/12/181045112.db2.gz CJSGEKQZNRCDRV-UHFFFAOYSA-N -1 0 324.188 4.968 10 0 DJAERM Cc1ccc(C(=O)[O-])c(OCc2c(Cl)cccc2Cl)c1 ZINC000013084347 181826873 /nfs/dbraw/zinc/82/68/73/181826873.db2.gz DADVFXLSFQKRND-UHFFFAOYSA-N -1 0 311.164 4.579 10 0 DJAERM Cc1ccc(C(=O)[O-])cc1NCc1cccc(Cl)c1Cl ZINC000020881410 182251247 /nfs/dbraw/zinc/25/12/47/182251247.db2.gz KDSVOGNISGHBPO-UHFFFAOYSA-N -1 0 310.180 4.612 10 0 DJAERM Cc1ccc(C(=O)[O-])cc1NCc1c(Cl)cccc1Cl ZINC000020880314 182251663 /nfs/dbraw/zinc/25/16/63/182251663.db2.gz KENSPJZZGPADRW-UHFFFAOYSA-N -1 0 310.180 4.612 10 0 DJAERM O=C([O-])c1ccc(Oc2ccc(OCc3ccccc3)cc2)cc1 ZINC000021989519 182302422 /nfs/dbraw/zinc/30/24/22/182302422.db2.gz IHIYWIBRNMVSNY-UHFFFAOYSA-N -1 0 320.344 4.756 10 0 DJAERM Cc1ccc(Oc2cc(C)c(Cl)c(C)c2)c(CC(=O)[O-])c1 ZINC000028767755 182538581 /nfs/dbraw/zinc/53/85/81/182538581.db2.gz KSKBSWUQXHXPSX-UHFFFAOYSA-N -1 0 304.773 4.685 10 0 DJAERM Cc1cc(Oc2ccccc2CC(=O)[O-])c(Cl)cc1Cl ZINC000028766297 182538625 /nfs/dbraw/zinc/53/86/25/182538625.db2.gz CIPZETFJGVXZMU-UHFFFAOYSA-N -1 0 311.164 4.721 10 0 DJAERM O=C([O-])c1cccc(OCCCSc2ccc(Cl)cc2)c1 ZINC000041582749 183207048 /nfs/dbraw/zinc/20/70/48/183207048.db2.gz WKHUBTVFTAMQSZ-UHFFFAOYSA-N -1 0 322.813 4.599 10 0 DJAERM Cn1c(C(=O)[O-])c(-c2ccccc2)c2cc(Cl)cc(Cl)c21 ZINC000058823684 184129360 /nfs/dbraw/zinc/12/93/60/184129360.db2.gz NLYZDLOPIUKXOK-UHFFFAOYSA-N -1 0 320.175 4.850 10 0 DJAERM O=C([O-])c1cc(Cl)cc(-c2ccc(C(F)(F)F)cc2)c1 ZINC000065354247 184326973 /nfs/dbraw/zinc/32/69/73/184326973.db2.gz CNDXXYUJSDZGFG-UHFFFAOYSA-N -1 0 300.663 4.724 10 0 DJAERM O=C([O-])c1c(Cl)cccc1-c1ccc(C(F)(F)F)cc1 ZINC000065354249 184327024 /nfs/dbraw/zinc/32/70/24/184327024.db2.gz UIISFDIWYLVHEQ-UHFFFAOYSA-N -1 0 300.663 4.724 10 0 DJAERM O=C([O-])c1cc(-c2cc(F)cc(Cl)c2)cc(C(F)(F)F)c1 ZINC000065351305 184327082 /nfs/dbraw/zinc/32/70/82/184327082.db2.gz GMMXJWOXAJATPJ-UHFFFAOYSA-N -1 0 318.653 4.863 10 0 DJAERM O=C([O-])c1ccc(Cl)c(-c2cccc(OC(F)(F)F)c2)c1 ZINC000065354794 184327521 /nfs/dbraw/zinc/32/75/21/184327521.db2.gz ZZMUGTMZZOOGRD-UHFFFAOYSA-N -1 0 316.662 4.604 10 0 DJAERM O=C([O-])c1cc(Cl)cc(-c2cccc(C(F)(F)F)c2F)c1 ZINC000065354841 184327523 /nfs/dbraw/zinc/32/75/23/184327523.db2.gz CUMSSUHJEXLKQX-UHFFFAOYSA-N -1 0 318.653 4.863 10 0 DJAERM Cc1c(C(=O)[O-])cccc1-c1cccc(OCc2ccccc2)c1 ZINC000065355184 184327804 /nfs/dbraw/zinc/32/78/04/184327804.db2.gz HLCBIFUMEKDSFO-UHFFFAOYSA-N -1 0 318.372 4.939 10 0 DJAERM O=C([O-])c1cc(F)cc(-c2ccccc2OCc2ccccc2)c1 ZINC000065355168 184327869 /nfs/dbraw/zinc/32/78/69/184327869.db2.gz TVROCBDEBTUXDE-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM O=C([O-])c1c(F)cccc1-c1ccc(OCc2ccccc2)cc1 ZINC000065355225 184327931 /nfs/dbraw/zinc/32/79/31/184327931.db2.gz DOSRFGSXSHGYGP-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM O=C([O-])C[C@@H](c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 ZINC000584596241 337374199 /nfs/dbraw/zinc/37/41/99/337374199.db2.gz HNTHQAFNPMTDJT-LBPRGKRZSA-N -1 0 313.155 4.739 10 0 DJAERM CCCC(=O)c1ccc(Sc2ccccc2C(=O)[O-])cc1 ZINC000584597280 337374301 /nfs/dbraw/zinc/37/43/01/337374301.db2.gz MGBOLPFGVMPRTE-UHFFFAOYSA-N -1 0 300.379 4.519 10 0 DJAERM C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)c1ccc([O-])c(Cl)c1 ZINC000045076422 337817990 /nfs/dbraw/zinc/81/79/90/337817990.db2.gz NKJMRHQYQKWQIH-JTQLQIEISA-N -1 0 324.207 4.532 10 0 DJAERM CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC2 ZINC000004720779 181141526 /nfs/dbraw/zinc/14/15/26/181141526.db2.gz AYDJDNNMKHXZOQ-YZGWKJHDSA-N -1 0 316.441 4.611 10 0 biogenic,in-vitro DJAERM O=C([O-])[C@H](Sc1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000011993639 181722411 /nfs/dbraw/zinc/72/24/11/181722411.db2.gz OIPAGRXGTVBCAT-CYBMUJFWSA-N -1 0 313.205 4.911 10 0 DJAERM CC(C)(C)c1ccc(CSc2ccccc2C(=O)[O-])cc1 ZINC000013189651 181837332 /nfs/dbraw/zinc/83/73/32/181837332.db2.gz ZWYLJRXNBODWCM-UHFFFAOYSA-N -1 0 300.423 4.975 10 0 DJAERM O=C([O-])c1cnc(Oc2cccc(Cl)c2Cl)c(Cl)c1 ZINC000021514915 182277557 /nfs/dbraw/zinc/27/75/57/182277557.db2.gz POKXPOKICMFXMP-UHFFFAOYSA-N -1 0 318.543 4.532 10 0 DJAERM O=C([O-])c1ccc(SCc2ccc(Cl)cc2Cl)cc1 ZINC000021519277 182277713 /nfs/dbraw/zinc/27/77/13/182277713.db2.gz RPSFYCUCKNXIMG-UHFFFAOYSA-N -1 0 313.205 4.984 10 0 DJAERM O=C([O-])c1sc2ccccc2c1CSc1cccs1 ZINC000037337444 182882649 /nfs/dbraw/zinc/88/26/49/182882649.db2.gz VPBLLSMREMOISO-UHFFFAOYSA-N -1 0 306.433 4.953 10 0 DJAERM Cc1cccc2c(C)cc(SCc3ccccc3C(=O)[O-])nc12 ZINC000040167143 183042509 /nfs/dbraw/zinc/04/25/09/183042509.db2.gz FOJLWCWASHVXEZ-UHFFFAOYSA-N -1 0 323.417 4.842 10 0 DJAERM CCCn1c(C(=O)[O-])cc2oc(-c3ccc(Cl)cc3)cc21 ZINC000053994380 183919382 /nfs/dbraw/zinc/91/93/82/183919382.db2.gz FYGUSDDCLGDPGW-UHFFFAOYSA-N -1 0 303.745 4.663 10 0 DJAERM O=C([O-])c1cc(-c2cccc(OC(F)(F)F)c2)ccc1Cl ZINC000065331666 184324957 /nfs/dbraw/zinc/32/49/57/184324957.db2.gz DFPLMBBVAZXDAF-UHFFFAOYSA-N -1 0 316.662 4.604 10 0 DJAERM O=C([O-])c1c(F)cccc1-c1cccc(OCc2ccccc2)c1 ZINC000065355197 184327836 /nfs/dbraw/zinc/32/78/36/184327836.db2.gz AIBWUOHWCGEZMA-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM Cc1ccc(-c2cccc(OCc3ccccc3)c2)c(C(=O)[O-])c1 ZINC000065355185 184328100 /nfs/dbraw/zinc/32/81/00/184328100.db2.gz JIRLARAERUVVAO-UHFFFAOYSA-N -1 0 318.372 4.939 10 0 DJAERM O=C([O-])c1cc(-c2ccccc2)ccc1OCc1ccccc1 ZINC000584611651 337372155 /nfs/dbraw/zinc/37/21/55/337372155.db2.gz KFDSJHJDQATKAB-UHFFFAOYSA-N -1 0 304.345 4.631 10 0 DJAERM C[C@@H](CC(C)(C)C)c1cc(Br)sc1C(=O)[O-] ZINC000675058297 563910298 /nfs/dbraw/zinc/91/02/98/563910298.db2.gz ZFUHWSIMBNLACI-ZETCQYMHSA-N -1 0 305.237 4.749 10 0 DJAERM COc1ccc2c3c1cccc3[C@@H](c1ccccc1C(=O)[O-])CC2 ZINC000077291791 563927683 /nfs/dbraw/zinc/92/76/83/563927683.db2.gz LIRQYYRHJLQCOX-OAHLLOKOSA-N -1 0 318.372 4.625 10 0 in-vitro DJAERM O=C(Nc1c(Cl)cccc1Cl)c1cc(Cl)ccc1[O-] ZINC000090484855 185298571 /nfs/dbraw/zinc/29/85/71/185298571.db2.gz MCZKTWCKEBXFLO-UHFFFAOYSA-N -1 0 316.571 4.605 10 0 DJAERM CC(C)(C)c1cccc(NC(=O)c2cc(Cl)ccc2[O-])c1 ZINC000090484992 185298669 /nfs/dbraw/zinc/29/86/69/185298669.db2.gz APRLJIKXNXQBNL-UHFFFAOYSA-N -1 0 303.789 4.595 10 0 DJAERM O=C([O-])c1[nH]c2ccccc2c1Sc1ccc(Cl)cc1 ZINC000006919172 181406054 /nfs/dbraw/zinc/40/60/54/181406054.db2.gz WKXCROVQZMTIJS-UHFFFAOYSA-N -1 0 303.770 4.671 10 0 DJAERM Cc1cc(Cl)ccc1C[C@@H](C(=O)[O-])c1ccc(Cl)cc1 ZINC000095936397 193450893 /nfs/dbraw/zinc/45/08/93/193450893.db2.gz QQZMIKYXGZXGJZ-OAHLLOKOSA-N -1 0 309.192 4.713 10 0 DJAERM C[C@H](C(=O)[O-])c1ccc(-c2cc(Cl)cc(Cl)c2)c(F)c1 ZINC000013672465 181876769 /nfs/dbraw/zinc/87/67/69/181876769.db2.gz WFTMOACTNNIYQO-QMMMGPOBSA-N -1 0 313.155 4.988 10 0 DJAERM O=C([O-])CSc1c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000018195194 182098040 /nfs/dbraw/zinc/09/80/40/182098040.db2.gz XEWYEVRKYLRCFA-UHFFFAOYSA-N -1 0 317.797 4.665 10 0 DJAERM O=C([O-])c1ccc(SCc2c(Cl)cccc2Cl)cc1 ZINC000020362507 182211696 /nfs/dbraw/zinc/21/16/96/182211696.db2.gz DJUMJSRAYWEHNC-UHFFFAOYSA-N -1 0 313.205 4.984 10 0 DJAERM CCOc1ccc(-c2cc(C(=O)[O-])ccc2Cl)c(Cl)c1 ZINC000065354719 184327023 /nfs/dbraw/zinc/32/70/23/184327023.db2.gz QNCYWCSEWUXQKI-UHFFFAOYSA-N -1 0 311.164 4.757 10 0 DJAERM O=C([O-])c1cc(-c2ccc(F)c(C(F)(F)F)c2)ccc1Cl ZINC000065354867 184327429 /nfs/dbraw/zinc/32/74/29/184327429.db2.gz XJOFKCOIUFXVIK-UHFFFAOYSA-N -1 0 318.653 4.863 10 0 DJAERM O=C([O-])c1ccc(F)cc1-c1ccccc1OCc1ccccc1 ZINC000065355162 184327796 /nfs/dbraw/zinc/32/77/96/184327796.db2.gz QLTJGLAXUWSZMH-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM O=C([O-])c1c(F)cccc1-c1ccccc1OCc1ccccc1 ZINC000065355169 184328019 /nfs/dbraw/zinc/32/80/19/184328019.db2.gz ULOFSBRBINSYNN-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM CC/C=C/C/C=C/C/C=C/C[C@H](O)/C=C/C=C/CCCC(=O)[O-] ZINC000095626153 257136170 /nfs/dbraw/zinc/13/61/70/257136170.db2.gz OXOPDAZWPWFJEW-KTSVXLPLSA-N -1 0 318.457 4.964 10 0 in-man DJAERM CCC(=O)c1ccc(Sc2ccc(Cl)cc2C(=O)[O-])cc1 ZINC000584599055 337370622 /nfs/dbraw/zinc/37/06/22/337370622.db2.gz VLONJJBJKOSWGS-UHFFFAOYSA-N -1 0 320.797 4.782 10 0 DJAERM CCCC(CCC)c1cc(Br)sc1C(=O)[O-] ZINC000675057884 563910227 /nfs/dbraw/zinc/91/02/27/563910227.db2.gz MZTIKWZCWBQAOB-UHFFFAOYSA-N -1 0 305.237 4.893 10 0 DJAERM COc1ccc2c3c1cccc3[C@H](c1ccccc1C(=O)[O-])CC2 ZINC000077291786 563927739 /nfs/dbraw/zinc/92/77/39/563927739.db2.gz LIRQYYRHJLQCOX-HNNXBMFYSA-N -1 0 318.372 4.625 10 0 in-vitro DJAERM O=C([O-])CCc1c2cccc(Cl)c2[nH]c1-c1ccc(F)cc1 ZINC000616570576 563961703 /nfs/dbraw/zinc/96/17/03/563961703.db2.gz NIBPXVQRLRTNMT-UHFFFAOYSA-N -1 0 317.747 4.645 10 0 DJAERM O=C([O-])c1cn(Cc2cc(Cl)ccc2Cl)c2ccccc12 ZINC000087760977 185231476 /nfs/dbraw/zinc/23/14/76/185231476.db2.gz IMJOUTGNYFPBLY-UHFFFAOYSA-N -1 0 320.175 4.695 10 0 DJAERM O=C([O-])c1cc(C2CCCC2)nc2c(Cl)cc(Cl)cc12 ZINC000003756868 181045478 /nfs/dbraw/zinc/04/54/78/181045478.db2.gz LFOWRYUJNDZWFO-UHFFFAOYSA-N -1 0 310.180 4.897 10 0 DJAERM O=C([O-])c1cccc(-c2nc(-c3ccc(Cl)cc3)cs2)c1 ZINC000003607659 181040210 /nfs/dbraw/zinc/04/02/10/181040210.db2.gz YKMSZGUJLCJGLR-UHFFFAOYSA-N -1 0 315.781 4.829 10 0 DJAERM CC(C)c1ccc(O[C@H](C(=O)[O-])c2ccc(Cl)cc2)cc1 ZINC000013604750 181867340 /nfs/dbraw/zinc/86/73/40/181867340.db2.gz HIZHRVVRUJOGCY-INIZCTEOSA-N -1 0 304.773 4.668 10 0 DJAERM O=C([O-])c1ccc(-c2cccc(OCc3ccccc3)c2)s1 ZINC000016947889 182065935 /nfs/dbraw/zinc/06/59/35/182065935.db2.gz HITBOGMAWUCCPI-UHFFFAOYSA-N -1 0 310.374 4.692 10 0 DJAERM O=C([O-])c1ccccc1Nc1cc(Cl)cc(C(F)(F)F)c1 ZINC000039123547 183014115 /nfs/dbraw/zinc/01/41/15/183014115.db2.gz AQKJCDLBHBIMII-UHFFFAOYSA-N -1 0 315.678 4.801 10 0 DJAERM Cc1ccc(C(F)(F)F)c(C)c1Nc1ccccc1C(=O)[O-] ZINC000039123585 183014491 /nfs/dbraw/zinc/01/44/91/183014491.db2.gz QOUIAVQXEGRGNK-UHFFFAOYSA-N -1 0 309.287 4.764 10 0 DJAERM O=C([O-])c1cc(Cl)cc(-c2ccccc2C(F)(F)F)c1 ZINC000065354210 184327178 /nfs/dbraw/zinc/32/71/78/184327178.db2.gz JRTXJSQUORHGJL-UHFFFAOYSA-N -1 0 300.663 4.724 10 0 DJAERM O=C([O-])c1cc(-c2cccc(C(F)(F)F)c2F)ccc1Cl ZINC000065354839 184327437 /nfs/dbraw/zinc/32/74/37/184327437.db2.gz XXFYNVLZWUAPSX-UHFFFAOYSA-N -1 0 318.653 4.863 10 0 DJAERM O=C([O-])c1cc(F)ccc1-c1ccccc1OCc1ccccc1 ZINC000065355163 184327741 /nfs/dbraw/zinc/32/77/41/184327741.db2.gz LTDDXJFOFVLYMI-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM O=C([O-])c1cc(-c2cccc(OCc3ccccc3)c2)ccc1F ZINC000065355195 184327828 /nfs/dbraw/zinc/32/78/28/184327828.db2.gz ADLKKNZDGDKHLG-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM Cc1c(C(=O)[O-])nc2cc3n(c(CC(C)C)c1-2)[C@@H](C)C(C)=C3C ZINC000031425074 257129997 /nfs/dbraw/zinc/12/99/97/257129997.db2.gz GJZKOPWGKATGCJ-ZDUSSCGKSA-N -1 0 312.413 4.561 10 0 DJAERM Cc1c(C(=O)[O-])nc2cc3n(c(CC(C)C)c1-2)[C@H](C)C(C)=C3C ZINC000031425075 257130098 /nfs/dbraw/zinc/13/00/98/257130098.db2.gz GJZKOPWGKATGCJ-CYBMUJFWSA-N -1 0 312.413 4.561 10 0 DJAERM CCCCc1ccc(-c2cc(CC(C)C)cc(C(=O)[O-])n2)cc1 ZINC000584629378 337376433 /nfs/dbraw/zinc/37/64/33/337376433.db2.gz HAJROHCLXZGHKT-UHFFFAOYSA-N -1 0 311.425 4.988 10 0 DJAERM Cc1c(C(=O)[O-])ccc(C(F)(F)Cl)c1SC(C)(C)C ZINC000584642079 337380070 /nfs/dbraw/zinc/38/00/70/337380070.db2.gz ACVQUMRIIFRVCF-UHFFFAOYSA-N -1 0 308.777 4.872 10 0 DJAERM O=C([O-])c1ccccc1Nc1ccc(SC(F)(F)F)cc1 ZINC000032105309 563442076 /nfs/dbraw/zinc/44/20/76/563442076.db2.gz YMXGXNKYUANZRV-UHFFFAOYSA-N -1 0 313.300 4.740 10 0 DJAERM CC(/C=C/[C@@]12O[C@]1(C)CCCC2(C)C)=C\C=C\C(C)=C/C(=O)[O-] ZINC000044699503 563802900 /nfs/dbraw/zinc/80/29/00/563802900.db2.gz KEEHJLBAOLGBJZ-VUGZLNCVSA-N -1 0 316.441 4.814 10 0 in-vitro DJAERM Cc1cc(NC(=O)c2cc(Cl)ccc2[O-])ccc1C(C)C ZINC000090484916 185298599 /nfs/dbraw/zinc/29/85/99/185298599.db2.gz VMWINDMRQWCMPQ-UHFFFAOYSA-N -1 0 303.789 4.730 10 0 DJAERM O=C([O-])c1cccc(CSc2ccc(Cl)c(Cl)c2)c1 ZINC000011993104 181722516 /nfs/dbraw/zinc/72/25/16/181722516.db2.gz BCTJVXMDAFCYER-UHFFFAOYSA-N -1 0 313.205 4.984 10 0 DJAERM O=C([O-])c1ccc(Cc2ccc(Oc3ccccc3)cc2)cc1 ZINC000013740028 181887199 /nfs/dbraw/zinc/88/71/99/181887199.db2.gz GHORJUWYIFXSFA-UHFFFAOYSA-N -1 0 304.345 4.768 10 0 DJAERM O=C([O-])c1cc2cc(-c3ccccc3)[nH]c2c(NC2CCCC2)c1 ZINC000059101933 184134484 /nfs/dbraw/zinc/13/44/84/184134484.db2.gz UEIUDHXBXDFVIK-UHFFFAOYSA-N -1 0 320.392 4.888 10 0 DJAERM O=C([O-])c1sc(-c2ccccc2Cl)nc1-c1ccccc1 ZINC000062490672 184239614 /nfs/dbraw/zinc/23/96/14/184239614.db2.gz YFBDSQIUGGLMNU-UHFFFAOYSA-N -1 0 315.781 4.829 10 0 DJAERM O=C([O-])c1c(Cl)cccc1-c1ccc(OC(F)(F)F)cc1 ZINC000065354815 184327286 /nfs/dbraw/zinc/32/72/86/184327286.db2.gz FPAFGBMRNUYIJA-UHFFFAOYSA-N -1 0 316.662 4.604 10 0 DJAERM O=C([O-])c1ccc(Cl)c(-c2ccc(F)c(C(F)(F)F)c2)c1 ZINC000065354872 184327488 /nfs/dbraw/zinc/32/74/88/184327488.db2.gz GOJOYMFCSUFJPO-UHFFFAOYSA-N -1 0 318.653 4.863 10 0 DJAERM O=C([O-])c1ccc(-c2cccc(C(F)(F)F)c2F)cc1Cl ZINC000065354840 184327573 /nfs/dbraw/zinc/32/75/73/184327573.db2.gz HKKZRHKBETVJIT-UHFFFAOYSA-N -1 0 318.653 4.863 10 0 DJAERM O=C([O-])c1c(Cl)cccc1-c1ccc(F)c(C(F)(F)F)c1 ZINC000065354871 184327589 /nfs/dbraw/zinc/32/75/89/184327589.db2.gz OJQQGAQKFCPRAU-UHFFFAOYSA-N -1 0 318.653 4.863 10 0 DJAERM O=C([O-])[C@H](CCc1ccccc1)c1ccc(C(F)(F)F)cc1 ZINC000584594592 337373849 /nfs/dbraw/zinc/37/38/49/337373849.db2.gz JOKFDRLIVFHLIE-OAHLLOKOSA-N -1 0 308.299 4.506 10 0 DJAERM C/C(=C\C=C\C(C)=C/C(=O)[O-])[C@@H]1C=C2[C@@](C)(CCCC2(C)C)O1 ZINC000044699509 563802962 /nfs/dbraw/zinc/80/29/62/563802962.db2.gz QDOSIDVGVRAXSE-GWULVECFSA-N -1 0 316.441 4.814 10 0 in-vitro DJAERM Cc1ccc(-c2[nH]c3ccc(Cl)cc3c2CCC(=O)[O-])cc1 ZINC000019725566 563961648 /nfs/dbraw/zinc/96/16/48/563961648.db2.gz YXSFQRJKHPLUCG-UHFFFAOYSA-N -1 0 313.784 4.814 10 0 DJAERM CC(/C=C/C1=C(C)CCC(=O)C1(C)C)=C\C=C\C(C)=C/C(=O)[O-] ZINC000004801872 571687717 /nfs/dbraw/zinc/68/77/17/571687717.db2.gz YOFBBAJVETYSCH-IWRFDTMXSA-N -1 0 314.425 4.782 10 0 endogenous,in-man DJAERM Cc1cc2c(cc1Cl)nccc2Nc1ccc(C(=O)[O-])cc1 ZINC000072237418 191080278 /nfs/dbraw/zinc/08/02/78/191080278.db2.gz ASJWLVCMTSAJFI-UHFFFAOYSA-N -1 0 312.756 4.638 10 0 DJAERM Cc1ccc(-c2cc(C(=O)[O-])c3cc(Cl)cc(Cl)c3n2)o1 ZINC000003756871 181045359 /nfs/dbraw/zinc/04/53/59/181045359.db2.gz QBARBHTVVDQLHA-UHFFFAOYSA-N -1 0 322.147 4.808 10 0 DJAERM CCc1ccc(OCc2ccc(C(=O)[O-])cc2)c(C(C)(C)C)c1 ZINC000005592310 181260985 /nfs/dbraw/zinc/26/09/85/181260985.db2.gz OBIJRJJCUYIQJC-UHFFFAOYSA-N -1 0 312.409 4.824 10 0 DJAERM Cc1oc(C(=O)[O-])cc1CSc1cc(Cl)ccc1Cl ZINC000011822201 181708969 /nfs/dbraw/zinc/70/89/69/181708969.db2.gz LQMWHLDZUSHDQA-UHFFFAOYSA-N -1 0 317.193 4.885 10 0 DJAERM O=C([O-])c1sc2c(cnc3ccc(F)cc23)c1-c1ccccc1 ZINC000015828897 182019063 /nfs/dbraw/zinc/01/90/63/182019063.db2.gz GKGAUUOJMVABMK-UHFFFAOYSA-N -1 0 323.348 4.954 10 0 DJAERM O=C([O-])c1nc(Oc2ccc(Cl)cc2Cl)ccc1Cl ZINC000019231370 182109555 /nfs/dbraw/zinc/10/95/55/182109555.db2.gz QZTJRIWHSNOEND-UHFFFAOYSA-N -1 0 318.543 4.532 10 0 DJAERM CCC(=O)Nc1scc(-c2ccc(C(C)C)cc2)c1C(=O)[O-] ZINC000020334300 182209073 /nfs/dbraw/zinc/20/90/73/182209073.db2.gz VPDDQVAOKXQHFU-UHFFFAOYSA-N -1 0 317.410 4.585 10 0 DJAERM O=C([O-])c1cccc(Oc2cc(Cl)c(Cl)cc2Cl)n1 ZINC000051041550 183812552 /nfs/dbraw/zinc/81/25/52/183812552.db2.gz YHXKDFDCVMGLAS-UHFFFAOYSA-N -1 0 318.543 4.532 10 0 DJAERM Cc1cc2c(-c3ccc(Cl)cc3)c(C(=O)[O-])n(C)c2c(C)c1 ZINC000058823730 184129509 /nfs/dbraw/zinc/12/95/09/184129509.db2.gz SFIMFRDMCNQWFX-UHFFFAOYSA-N -1 0 313.784 4.814 10 0 DJAERM O=C([O-])c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1Cl ZINC000065331668 184325094 /nfs/dbraw/zinc/32/50/94/184325094.db2.gz NDMLCWINCZSCIY-UHFFFAOYSA-N -1 0 316.662 4.604 10 0 DJAERM O=C([O-])c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1Cl ZINC000065354868 184327515 /nfs/dbraw/zinc/32/75/15/184327515.db2.gz ZGKLABFDLVTJKR-UHFFFAOYSA-N -1 0 318.653 4.863 10 0 DJAERM O=C([O-])c1cc(F)ccc1-c1ccc(OCc2ccccc2)cc1 ZINC000065355219 184327868 /nfs/dbraw/zinc/32/78/68/184327868.db2.gz UMXAUIMQIWNBCA-UHFFFAOYSA-N -1 0 322.335 4.770 10 0 DJAERM [O-]c1cc(/C=C/c2ccc(O)cc2)cc(O)c1Cc1ccccc1 ZINC000504780835 257132591 /nfs/dbraw/zinc/13/25/91/257132591.db2.gz YJDRBUZHHWCCKI-VOTSOKGWSA-N -1 0 318.372 4.565 10 0 DJAERM O=C([O-])c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1F ZINC000584642420 337380212 /nfs/dbraw/zinc/38/02/12/337380212.db2.gz IKJMFCGQZGPXBK-UHFFFAOYSA-N -1 0 301.100 4.623 10 0 DJAERM